4-(1-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}azetidin-3-yl)morpholine

• ChemBase编号: 335977
• 分子式: C17H21FN4O
• 平均质量: 316.3732432
• 单一同位素质量: 316.16993953
• SMILES: c1(c(n2nccc2)ccc(c1)F)CN1CC(N2CCOCC2)C1
• Canonical SMILES: Fc1ccc(c(c1)CN1CC(C1)N1CCOCC1)n1cccn1
• InChI: InChI=1S/C17H21FN4O/c18-15-2-3-17(22-5-1-4-19-22)14(10-15)11-20-12-16(13-20)21-6-8-23-9-7-21/h1-5,10,16H,6-9,11-13H2
• InChIKey: MSSIHMYXUZPPJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}azetidin-3-yl)morpholine
• IUPAC传统名: 4-(1-{[5-fluoro-2-(pyrazol-1-yl)phenyl]methyl}azetidin-3-yl)morpholine
• 别名: 4-{1-[5-fluoro-2-(1H-pyrazol-1-yl)benzyl]azetidin-3-yl}morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.14939071
• LogD (pH = 7.4): 1.626972
• Log P: 1.8315492
• 摩尔折射率: 87.9736 cm^3
• 极化性: 34.07297 Å^3
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.15
• LOG S: -0.63
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 4